ChemSpider 2D Image | N-[2-(3,4-Dimethoxyphenyl)ethyl]-1-(7,7-dimethyl-2-oxobicyclo[2.2.1]hept-1-yl)methanesulfonamide | C20H29NO5S

N-[2-(3,4-Dimethoxyphenyl)ethyl]-1-(7,7-dimethyl-2-oxobicyclo[2.2.1]hept-1-yl)methanesulfonamide

  • Molecular FormulaC20H29NO5S
  • Average mass395.513 Da
  • Monoisotopic mass395.176636 Da
  • ChemSpider ID2397531

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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Bicyclo[2.2.1]heptane-1-methanesulfonamide, N-[2-(3,4-dimethoxyphenyl)ethyl]-7,7-dimethyl-2-oxo- [ACD/Index Name]
N-[2-(3,4-Dimethoxyphenyl)ethyl]-1-(7,7-dimethyl-2-oxobicyclo[2.2.1]hept-1-yl)methanesulfonamide [ACD/IUPAC Name]
N-[2-(3,4-Diméthoxyphényl)éthyl]-1-(7,7-diméthyl-2-oxobicyclo[2.2.1]hept-1-yl)méthanesulfonamide [French] [ACD/IUPAC Name]
N-[2-(3,4-Dimethoxyphenyl)ethyl]-1-(7,7-dimethyl-2-oxobicyclo[2.2.1]hept-1-yl)methansulfonamid [German] [ACD/IUPAC Name]
1-((((2-(3,4-DIMETHOXYPHENYL)ETHYL)AMINO)SULFONYL)METHYL)-7,7-DIMETHYLBICYCLO[2.2.1]HEPTAN-2-ONE
1-[({[2-(3,4-dimethoxyphenyl)ethyl]amino}sulfonyl)methyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
315696-99-2 [RN]
MFCD00248770 [MDL number]
MS-7452
N-(3,4-dimethoxyphenethyl)(7,7-dimethyl-2-oxobicyclo[2.2.1]hept-1-yl)methanesulfonamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03081833 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 536.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.4±3.0 kJ/mol
Flash Point: 278.5±32.9 °C
Index of Refraction: 1.545
Molar Refractivity: 103.5±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.29
ACD/LogD (pH 5.5): 2.34
ACD/BCF (pH 5.5): 35.03
ACD/KOC (pH 5.5): 443.72
ACD/LogD (pH 7.4): 2.33
ACD/BCF (pH 7.4): 35.00
ACD/KOC (pH 7.4): 443.33
Polar Surface Area: 90 Å2
Polarizability: 41.0±0.5 10-24cm3
Surface Tension: 44.6±3.0 dyne/cm
Molar Volume: 327.5±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.96E-010  (Modified Grain method)
    Subcooled liquid VP: 2.9E-008 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.707
       log Kow used: 3.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.813 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.65E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.156E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.45  (KowWin est)
  Log Kaw used:  -10.171  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.621
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5167
   Biowin2 (Non-Linear Model)     :   0.1926
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6873  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0337  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3200
   Biowin6 (MITI Non-Linear Model):   0.0540
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8632
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.87E-006 Pa (2.9E-008 mm Hg)
  Log Koa (Koawin est  ): 13.621
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.776 
       Octanol/air (Koa) model:  10.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.966 
       Mackay model           :  0.984 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  97.4717 E-12 cm3/molecule-sec
      Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.317 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.975 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6179
      Log Koc:  3.791 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.955 (BCF = 90.18)
       log Kow used: 3.45 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.057E+008  hours   (2.94E+007 days)
    Half-Life from Model Lake : 7.698E+009  hours   (3.208E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              11.94  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.77  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.000131        2.63         1000       
   Water     4.94            4.32e+003    1000       
   Soil      94.6            8.64e+003    1000       
   Sediment  0.468           3.89e+004    0          
     Persistence Time: 7.48e+003 hr

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